2023 journal article
Integrated in silico and experimental discovery of trimeric peptide ligands targeting Butyrylcholinesterase
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 102.
author keywords: Acetylcholinesterase; Butyrylcholinesterase; Purification; Molecular docking; Affinity ligands
MeSH headings : Butyrylcholinesterase / metabolism; Cholinesterase Inhibitors / chemistry; Ligands; Molecular Docking Simulation; Peptides
TL;DR:
A marked anti-correlated conformational movement governed by the ionic strength and pH of the aqueous environment is revealed, which ultimately controls BChE binding and release during chromatographic purification and provides useful guidance for ligand design and affinity maturation.
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UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
Source: Web Of Science
Added: January 17, 2023
Butyrylcholinesterase (BChE) is recognized as a high value biotherapeutic in the treatment of Alzheimer's disease and drug addiction. This study presents the rational design and screening of an in-silico library of trimeric peptides against BChE and the experimental characterization of peptide ligands for purification. The selected peptides consistently afforded high BChE recovery (> 90 %) and purity, yielding up to a 1000-fold purification factor. This study revealed a marked anti-correlated conformational movement governed by the ionic strength and pH of the aqueous environment, which ultimately controls BChE binding and release during chromatographic purification; and highlighted the role of residues within and allosteric to the catalytic triad of BChE in determining biorecognition, thus providing useful guidance for ligand design and affinity maturation.